# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:06:36 2021
#   Inital geometry file: a 32 line input string
#   Ligand name: 1-methyl-1H-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnn1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 WMH  WMH  1-methyl-1H-1,2,3-triazole  ligand  11  6  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WMH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 WMH  N   N  NR5   0  -0.233  -44.1521  11.9529  -26.7114
 WMH  C   C  CH3   0  -0.516  -44.4258  10.6488  -27.2739
 WMH  C1  C  CR15  0  -0.054  -42.9875  12.4254  -26.2387
 WMH  C2  C  CR15  0  -0.182  -43.2913  13.6938  -25.8193
 WMH  N1  N  N     0  -0.302  -44.6007  13.9121  -26.0574
 WMH  N2  N  N     0  -0.107  -45.1100  12.8554  -26.5944
 WMH  H1  H  HCH3  0   0.274  -45.4601  10.6287  -27.6021
 WMH  H2  H  HCH3  0   0.269  -43.7746  10.4634  -28.1243
 WMH  H3  H  HCH3  0   0.270  -44.2695   9.8750  -26.5259
 WMH  H4  H  HCR5  0   0.307  -42.0762  11.8522  -26.2408
 WMH  H5  H  HCR5  0   0.275  -42.6501  14.4356  -25.3729

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 WMH  C   N   single    1.446  0.020  1.446
 WMH  N   N2  aromatic  1.321  0.020  1.321
 WMH  N   C1  aromatic  1.343  0.020  1.343
 WMH  N2  N1  aromatic  1.290  0.020  1.290
 WMH  C1  C2  aromatic  1.370  0.020  1.370
 WMH  N1  C2  aromatic  1.349  0.020  1.349
 WMH  C   H1  single    0.970  0.020  1.090
 WMH  C   H2  single    0.970  0.020  1.090
 WMH  C   H3  single    0.970  0.020  1.090
 WMH  C1  H4  single    0.930  0.020  1.080
 WMH  C2  H5  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WMH  N2  N   C1  110.94  3.000
 WMH  C1  N   C   128.19  3.000
 WMH  N2  N   C   120.87  3.000
 WMH  H3  C   H2  109.30  3.000
 WMH  H3  C   H1  109.38  3.000
 WMH  H2  C   H1  109.34  3.000
 WMH  H3  C   N   110.30  3.000
 WMH  H2  C   N   110.16  3.000
 WMH  H1  C   N   108.34  3.000
 WMH  H4  C1  C2  132.94  3.000
 WMH  H4  C1  N   123.11  3.000
 WMH  C2  C1  N   103.95  3.000
 WMH  H5  C2  N1  122.65  3.000
 WMH  H5  C2  C1  129.22  3.000
 WMH  N1  C2  C1  108.13  3.000
 WMH  N2  N1  C2  108.92  3.000
 WMH  N1  N2  N   108.07  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 WMH  CONST_01  C2  N1  N2  N      0.00   0.0  0
 WMH  CONST_02  N1  C2  C1  N      0.00   0.0  0
 WMH  CONST_03  N1  N2  N   C1     0.00   0.0  0
 WMH  CONST_04  N2  N1  C2  C1     0.00   0.0  0
 WMH  CONST_05  N2  N   C1  C2     0.00   0.0  0
 WMH  CONST_06  N1  N2  N   C    180.00   0.0  0
 WMH  CONST_07  C2  C1  N   C    180.00   0.0  0
 WMH  CONST_08  H5  C2  C1  N    180.00   0.0  0
 WMH  CONST_09  H4  C1  C2  N1   180.00   0.0  0
 WMH  Var_01    H1  C   N   C1  -176.98  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WMH  plan-1  N   0.020
 WMH  plan-1  C   0.020
 WMH  plan-1  C1  0.020
 WMH  plan-1  C2  0.020
 WMH  plan-1  N1  0.020
 WMH  plan-1  N2  0.020
 WMH  plan-1  H4  0.020
 WMH  plan-1  H5  0.020

